Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26285
- Core Entity Id
- 32407
- Source Entity Count
- 1
- Preferred Name
- Methyl indole-3-carboxylate
- Name En
- Pubchem Id
- 589098
- Smiles Canonical
- COC(=O)C1=CNC2=CC=CC=C21
- Molecular Formula
- C10H9NO2
- Molecular Weight
- 175.1870
- Inchikey
- QXAUTQFAWKKNLM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
- Isomeric Smiles
- COC(=O)C1=CNC2=CC=CC=C21
- Cas Id
- 942-24-5
- Ob Score
- 35.5400
- Mol Logp
- 1.9545
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Indole-3-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl Indole-3-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl indole-3-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl indole-3-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl indole-3-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl indole-3-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
台湾蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN PU GONG YING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Dandelion*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1H-Indole-3-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indole-3-carboxylic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indole-3-carboxylic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-carbomethoxyindole
Role
alias
Source
HERB_v2
Preferred
No
Name
3-carbomethoxyindole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methoxycarbonylindole
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxycarbonylindole
Role
alias
Source
itcmdb_public
Preferred
No
Name
395307_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
942-24-5
Role
alias
Source
TCMBank
Preferred
No
Name
942-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
942-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BAS 00154547
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:65019
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65019
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Indole-3-carboxylic Acid Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indole-3-carboxylic Acid Methyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Indole-3-carboxylic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00189407
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00189407
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1H-indole-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1H-indole-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-indolecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-indolecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
SBB012373
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0065824.P001
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00066126
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 1H-indole-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl indole-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾蒲公英TAI WAN PU GONG YINGTaiwan Dandelion*1H-Indole-3-carboxylic acid methyl ester1H-Indole-3-carboxylic acid, methyl ester3-carbomethoxyindole3-methoxycarbonylindole395307_ALDRICH942-24-5BAS 00154547CHEBI:65019InChI=1/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1HIndole-3-carboxylic Acid Methyl EsterIndole-3-carboxylic acid, methyl esterMFCD00189407Methyl 1H-indole-3-carboxylateMethyl 3-indolecarboxylateSBB012373SDCCGMLS-0065824.P001ZINC00066126
Cross References
Trusted external identifiers retained for this final record.
Cas
942-24-5
Herb
HBIN035274
Npass
NPC138370
Tcmid
14518
Tcmsp
MOL001759
Sym Map
SMIT04125
Pub Chem
589098
Tcmbank
TCMBANKIN045112
Etcm Ingredient
Methyl indole-3-carboxylate
Itcmdb Generated
ITX-INGREDIENT-0CCFF5AE81AD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
Mol Wt
175.187
Cas Id
942-24-5
Mol Log P
1.9545
Version
v1,v2
In Ch Ikey
QXAUTQFAWKKNLM-UHFFFAOYSA-N
Ob Score
35.5435.5402108535.540211
Suppress
0
Tcm Name
台湾蒲公英
Tcm Name2
TAI WAN PU GONG YING
Mol2 Path
/TCM_database/2007_3d_all/14526.mol2
Reference
4488
Num Hdonors
1
Tcm Name En
Taiwan Dandelion*
Drug Likeness
0.673
Num Hacceptors
2
Isomeric Smiles
COC(=O)C1=CNC2=CC=CC=C21
Molecule Weight
175.2
Canonical Smiles
COC(=O)C1=CNC2=CC=CC=C21
Herb Alias Names
942-24-5Methyl 1H-indole-3-carboxylateMethyl 3-indolecarboxylateIndole-3-carboxylic Acid Methyl Ester1H-Indole-3-carboxylic acid, methyl ester3-carbomethoxyindole3-methoxycarbonylindoleCHEBI:65019MFCD00189407
Molecular Weight
175.060
Molecular Weight
175.18
Molecular Formula
C10H9NO2
Molecular Formula
C10H9NO2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.344
Quantitative Estimate Of Drug Likeness（Qed）
0.673